English

Quantum Encoding of Three-Dimensional Ligand Poses for Exhaustive Configuration Enumeration

Quantum Physics 2025-12-16 v1

Abstract

Classical molecular docking is fundamentally constrained by the combinatorial growth of ligand translational and rotational degrees of freedom, rendering exhaustive pose enumeration infeasible on classical hardware. This work introduces a quantum-native formulation that encodes ligand occupancy on discretized three-dimensional grids and coherently generates the full ensemble of spatial configurations within a single quantum state. Multi-step translations and rotational transformations are controlled by ancillary qubits, enabling all symmetry-related configurations to be activated simultaneously. This framework provides a scalable foundation for quantum-accelerated virtual screening and is amenable to integration with quantum scoring approaches as quantum hardware continues to advance.

Keywords

Cite

@article{arxiv.2512.12573,
  title  = {Quantum Encoding of Three-Dimensional Ligand Poses for Exhaustive Configuration Enumeration},
  author = {Pei-Kun Yang},
  journal= {arXiv preprint arXiv:2512.12573},
  year   = {2025}
}